1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C22H35F2N3O5 — CID 166635166

IUPAC1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H35F2N3O5/c1-13(2)10-18(20(30)26-17(12-28)11-16-6-9-25-19(16)29)27-21(31)32-14(3)15-4-7-22(23,24)8-5-15/h12-18H,4-11H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t14?,16-,17-,18-/m0/s1
InChIKeyXHQRXGXZCNNRSI-ZWBPCXSVSA-N
MW459.53 g/mol
LogP2.55
Rot. Bonds10

About 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 166635166) has the molecular formula C22H35F2N3O5 and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID166635166
Molecular FormulaC22H35F2N3O5
Molecular Weight459.53 g/mol
Exact Mass459.25
IUPAC Name1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H35F2N3O5/c1-13(2)10-18(20(30)26-17(12-28)11-16-6-9-25-19(16)29)27-21(31)32-14(3)15-4-7-22(23,24)8-5-15/h12-18H,4-11H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t14?,16-,17-,18-/m0/s1
InChIKeyXHQRXGXZCNNRSI-ZWBPCXSVSA-N
XLogP2.55
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 166635166) is 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is XHQRXGXZCNNRSI-ZWBPCXSVSA-N. The full InChI is InChI=1S/C22H35F2N3O5/c1-13(2)10-18(20(30)26-17(12-28)11-16-6-9-25-19(16)29)27-21(31)32-14(3)15-4-7-22(23,24)8-5-15/h12-18H,4-11H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t14?,16-,17-,18-/m0/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 459.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)ethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 166635166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).